(1R,3aS,7aS)-1-hydroxy-5,7,7-trimethyl-1,3,3a,7a-tetrahydro-2-benzofuran-4-one
Internal ID | 9697a4a1-7ad6-41cd-9ba1-9847730b7151 |
Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
IUPAC Name | (1R,3aS,7aS)-1-hydroxy-5,7,7-trimethyl-1,3,3a,7a-tetrahydro-2-benzofuran-4-one |
SMILES (Canonical) | CC1=CC(C2C(C1=O)COC2O)(C)C |
SMILES (Isomeric) | CC1=CC([C@@H]2[C@H](C1=O)CO[C@H]2O)(C)C |
InChI | InChI=1S/C11H16O3/c1-6-4-11(2,3)8-7(9(6)12)5-14-10(8)13/h4,7-8,10,13H,5H2,1-3H3/t7-,8-,10-/m1/s1 |
InChI Key | GBYYWZSCZPZVLI-NQMVMOMDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C11H16O3 |
Molecular Weight | 196.24 g/mol |
Exact Mass | 196.109944368 g/mol |
Topological Polar Surface Area (TPSA) | 46.50 Ų |
XlogP | 1.20 |
There are no found synonyms. |
![2D Structure of (1R,3aS,7aS)-1-hydroxy-5,7,7-trimethyl-1,3,3a,7a-tetrahydro-2-benzofuran-4-one 2D Structure of (1R,3aS,7aS)-1-hydroxy-5,7,7-trimethyl-1,3,3a,7a-tetrahydro-2-benzofuran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r3as7as-1-hydroxy-577-trimethyl-133a7a-tetrahydro-2-benzofuran-4-one.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 86.04% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.38% | 96.09% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.27% | 94.75% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.69% | 97.25% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.96% | 99.23% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.25% | 92.94% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.39% | 90.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.55% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Prangos uloptera |
PubChem | 636977 |
LOTUS | LTS0162984 |
wikiData | Q105106288 |